(4aS,8aR)-N-(3-fluoro-4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide

C17H23FN2O — CID 51944608

IUPAC(4aS,8aR)-N-(3-fluoro-4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
SMILESCc1ccc(NC(=O)N2CC[C@@H]3CCCC[C@H]3C2)cc1F
InChIInChI=1S/C17H23FN2O/c1-12-6-7-15(10-16(12)18)19-17(21)20-9-8-13-4-2-3-5-14(13)11-20/h6-7,10,13-14H,2-5,8-9,11H2,1H3,(H,19,21)/t13-,14-/m0/s1
InChIKeySWAYFIWAURAFQO-KBPBESRZSA-N
MW290.38 g/mol
LogP4.18
Rot. Bonds1

About (4aS,8aR)-N-(3-fluoro-4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide

(4aS,8aR)-N-(3-fluoro-4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide (PubChem CID 51944608) has the molecular formula C17H23FN2O and a molecular weight of 290.38 g/mol. Its IUPAC name is (4aS,8aR)-N-(3-fluoro-4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name(4aS,8aR)-N-(3-fluoro-4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
PubChem CID51944608
Molecular FormulaC17H23FN2O
Molecular Weight290.38 g/mol
Exact Mass290.18
IUPAC Name(4aS,8aR)-N-(3-fluoro-4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
SMILESCc1ccc(NC(=O)N2CC[C@@H]3CCCC[C@H]3C2)cc1F
InChIInChI=1S/C17H23FN2O/c1-12-6-7-15(10-16(12)18)19-17(21)20-9-8-13-4-2-3-5-14(13)11-20/h6-7,10,13-14H,2-5,8-9,11H2,1H3,(H,19,21)/t13-,14-/m0/s1
InChIKeySWAYFIWAURAFQO-KBPBESRZSA-N
XLogP4.18
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (4aS,8aR)-N-(3-fluoro-4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide with MolForge

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Related Compounds

(4aR,8aS)-N-(3-fluoro-4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 51944607
N-(3-fluoro-4-methylphenyl)-3-methylpiperidine-1-carboxamide
CID 17087793
(3aS,7aR)-N-(3-fluoro-4-methylphenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
CID 72872228
3-ethyl-N-(3-fluoro-4-methylphenyl)-6-methylazocane-1-carboxamide
CID 144845910
(4aR,8aR)-N-(2-fluoro-5-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 51944857
(4aR,8aR)-N-(5-chloro-2-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 51944871
(4aS,8aR)-N-(2,5-dimethylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 51943981
4-(2-aminoethyl)-N-(3-fluoro-4-methylphenyl)piperidine-1-carboxamide;dihydrochloride
CID 155823381
ethyl 1-[(3-fluoro-4-methylphenyl)carbamoyl]piperidine-3-carboxylate
CID 3860710
4-[2-[(2-cyclopentylacetyl)amino]ethyl]-N-(3-fluoro-4-methylphenyl)piperidine-1-carboxamide
CID 91913330
(2R)-N-(3-fluoro-4-methylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxamide
CID 134804446
1-acetyl-N-(3-fluoro-4-methylphenyl)azetidine-3-carboxamide
CID 90511941

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-N-(3-fluoro-4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of (4aS,8aR)-N-(3-fluoro-4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide (CID 51944608) is (4aS,8aR)-N-(3-fluoro-4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for (4aS,8aR)-N-(3-fluoro-4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for (4aS,8aR)-N-(3-fluoro-4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide is Cc1ccc(NC(=O)N2CC[C@@H]3CCCC[C@H]3C2)cc1F.
What is the InChIKey of (4aS,8aR)-N-(3-fluoro-4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide?
The InChIKey is SWAYFIWAURAFQO-KBPBESRZSA-N. The full InChI is InChI=1S/C17H23FN2O/c1-12-6-7-15(10-16(12)18)19-17(21)20-9-8-13-4-2-3-5-14(13)11-20/h6-7,10,13-14H,2-5,8-9,11H2,1H3,(H,19,21)/t13-,14-/m0/s1.
What are the key properties of (4aS,8aR)-N-(3-fluoro-4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide?
(4aS,8aR)-N-(3-fluoro-4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide has a molecular weight of 290.38 g/mol, XLogP of 4.18, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-N-(3-fluoro-4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 51944608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).